Title: Materials Data on Rb2Cu4H5(SO5)4 by Materials Project

Abstract

Rb2Cu4H3(S2O9)2H2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Rb2Cu4H3(S2O9)2 framework. In the Rb2Cu4H3(S2O9)2 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.90 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to four O2- atoms to form distorted edge-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.16 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.04 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengthsmore » are 1.22 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.45 Å) and one longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.49 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Cu+2.25+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Cu+2.25+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Cu+2.25+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+2.25+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.25+ and one S6+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri Jan 11 00:00:00 EST 2019

Other Number(s):

mp-1173434

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Rb2Cu4H5(SO5)4; Cu-H-O-Rb-S

OSTI Identifier:

1673963

DOI:

https://doi.org/10.17188/1673963